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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C5H9N (Propanenitrile, 2,2-dimethyl-)
1A1 C3V
1910171554
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 INChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N
HF/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2824 |
|
-0.2824 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2026 |
|
1.2026 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4589 |
-0.7683 |
|
-0.7683 |
0.8794 |
1.1641 |
| C4 |
1.2635 |
-0.7295 |
-0.7683 |
|
-0.7683 |
0.5685 |
-1.3436 |
| C5 |
-1.2635 |
-0.7295 |
-0.7683 |
|
-0.7683 |
-1.4478 |
0.1795 |
| N6 |
0.0000 |
0.0000 |
2.3383 |
|
2.3383 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4794 |
-1.8533 |
|
-1.8533 |
0.8917 |
1.1805 |
| H8 |
1.2812 |
-0.7397 |
-1.8533 |
|
-1.8533 |
0.5764 |
-1.3625 |
| H9 |
-1.2812 |
-0.7397 |
-1.8533 |
|
-1.8533 |
-1.4682 |
0.1820 |
| H10 |
-0.8786 |
1.9879 |
-0.4167 |
|
-0.4167 |
0.4972 |
2.1157 |
| H11 |
0.8786 |
1.9879 |
-0.4167 |
|
-0.4167 |
1.8993 |
1.0566 |
| H12 |
2.1608 |
-0.2331 |
-0.4167 |
|
-0.4167 |
1.5837 |
-1.4884 |
| H13 |
1.2823 |
-1.7548 |
-0.4167 |
|
-0.4167 |
-0.0346 |
-2.1731 |
| H14 |
-1.2823 |
-1.7548 |
-0.4167 |
|
-0.4167 |
-2.0809 |
-0.6273 |
| H15 |
-2.1608 |
-0.2331 |
-0.4167 |
|
-0.4167 |
-1.8647 |
1.1165 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4850 |
1.5377 |
1.5377 |
1.5377 |
2.6207 |
2.1578 |
2.1578 |
2.1578 |
2.1775 |
2.1775 |
2.1775 |
2.1775 |
2.1775 |
2.1775 |
| C2 |
1.4850 |
| 2.4521 |
2.4521 |
2.4521 |
1.1357 |
3.3951 |
3.3951 |
3.3951 |
2.7103 |
2.7103 |
2.7103 |
2.7103 |
2.7103 |
2.7103 |
| C3 |
1.5377 |
2.4521 |
| 2.5269 |
2.5269 |
3.4321 |
1.0852 |
2.7664 |
2.7664 |
1.0841 |
1.0841 |
2.7669 |
3.4779 |
3.4779 |
2.7669 |
| C4 |
1.5377 |
2.4521 |
2.5269 |
| 2.5269 |
3.4321 |
2.7664 |
1.0852 |
2.7664 |
3.4779 |
2.7669 |
1.0841 |
1.0841 |
2.7669 |
3.4779 |
| C5 |
1.5377 |
2.4521 |
2.5269 |
2.5269 |
| 3.4321 |
2.7664 |
2.7664 |
1.0852 |
2.7669 |
3.4779 |
3.4779 |
2.7669 |
1.0841 |
1.0841 |
| N6 |
2.6207 |
1.1357 |
3.4321 |
3.4321 |
3.4321 |
| 4.4450 |
4.4450 |
4.4450 |
3.5091 |
3.5091 |
3.5091 |
3.5091 |
3.5091 |
3.5091 |
| H7 |
2.1578 |
3.3951 |
1.0852 |
2.7664 |
2.7664 |
4.4450 |
| 2.5625 |
2.5625 |
1.7590 |
1.7590 |
3.1089 |
3.7641 |
3.7641 |
3.1089 |
| H8 |
2.1578 |
3.3951 |
2.7664 |
1.0852 |
2.7664 |
4.4450 |
2.5625 |
| 2.5625 |
3.7641 |
3.1089 |
1.7590 |
1.7590 |
3.1089 |
3.7641 |
| H9 |
2.1578 |
3.3951 |
2.7664 |
2.7664 |
1.0852 |
4.4450 |
2.5625 |
2.5625 |
| 3.1089 |
3.7641 |
3.7641 |
3.1089 |
1.7590 |
1.7590 |
| H10 |
2.1775 |
2.7103 |
1.0841 |
3.4779 |
2.7669 |
3.5091 |
1.7590 |
3.7641 |
3.1089 |
| 1.7572 |
3.7644 |
4.3217 |
3.7644 |
2.5645 |
| H11 |
2.1775 |
2.7103 |
1.0841 |
2.7669 |
3.4779 |
3.5091 |
1.7590 |
3.1089 |
3.7641 |
1.7572 |
| 2.5645 |
3.7644 |
4.3217 |
3.7644 |
| H12 |
2.1775 |
2.7103 |
2.7669 |
1.0841 |
3.4779 |
3.5091 |
3.1089 |
1.7590 |
3.7641 |
3.7644 |
2.5645 |
| 1.7572 |
3.7644 |
4.3217 |
| H13 |
2.1775 |
2.7103 |
3.4779 |
1.0841 |
2.7669 |
3.5091 |
3.7641 |
1.7590 |
3.1089 |
4.3217 |
3.7644 |
1.7572 |
| 2.5645 |
3.7644 |
| H14 |
2.1775 |
2.7103 |
3.4779 |
2.7669 |
1.0841 |
3.5091 |
3.7641 |
3.1089 |
1.7590 |
3.7644 |
4.3217 |
3.7644 |
2.5645 |
| 1.7572 |
| H15 |
2.1775 |
2.7103 |
2.7669 |
3.4779 |
1.0841 |
3.5091 |
3.1089 |
3.7641 |
1.7590 |
2.5645 |
3.7644 |
4.3217 |
3.7644 |
1.7572 |
|
Maximum atom distance is 4.4450Å
between atoms N6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
180.000 |
|
C2 |
C1 |
C3 |
108.419 |
|
C2 |
C1 |
C4 |
108.419 |
|
C2 |
C1 |
C5 |
108.419 |
|
C3 |
C1 |
C4 |
110.503 |
|
C3 |
C1 |
C5 |
110.503 |
|
C4 |
C1 |
C5 |
110.503 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.503 |
|
C1 |
C3 |
H10 |
111.129 |
|
C1 |
C3 |
H11 |
111.129 |
|
C1 |
C4 |
H8 |
109.503 |
|
C1 |
C4 |
H12 |
111.129 |
|
C1 |
C4 |
H13 |
111.129 |
|
C1 |
C5 |
H9 |
109.503 |
|
C1 |
C5 |
H14 |
111.129 |
|
C1 |
C5 |
H15 |
111.129 |
|
H7 |
C3 |
H10 |
108.360 |
|
H7 |
C3 |
H11 |
108.360 |
|
H8 |
C4 |
H12 |
108.360 |
|
H8 |
C4 |
H13 |
108.360 |
|
H9 |
C5 |
H14 |
108.360 |
|
H9 |
C5 |
H15 |
108.360 |
|
H10 |
C3 |
H11 |
108.275 |
|
H12 |
C4 |
H13 |
108.275 |
|
H14 |
C5 |
H15 |
108.275 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.